Tuesday, 30 March 2010

Cinfony is a cheminformatics toolkit that makes it easy to access OpenBabel, RDKit, CDK and internet webservices from a Python program. Here is a talk I gave last Thursday at the ACS National Meeting in San Francisco describing Cinfony 1.0.

Work I've done as part of a collaboration with Geoff Hutchison will be presented by Geoff on Monday morning. This involves the computational design of organic polymers for use in solar cells. We're pretty excited about this.

And of course I'll be attending the session I'm organising along with Jean-Claude Bradley and Andy Lang, so I might see you at the Visual Analysis of Chemical Data Symposium on Monday morning or all-day Tuesday.

Tuesday, 9 March 2010

Due to a clerical oversight (originally pointed out by Fredrik Wallner over at Cinfony), the current release of Pybel doesn't support the MACCS fingerprint (although OpenBabel does). It's not pretty but we can hack it in as follows: